(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N5O2 — CID 172659140

IUPAC(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cnccc1N1CCCN(C(=O)c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1
InChIInChI=1S/C23H29N5O2/c1-16-12-24-6-5-20(16)26-7-2-8-27(10-9-26)22(29)19-3-4-21-18-11-17(13-25-14-18)15-28(21)23(19)30/h3-6,12,17-18,25H,2,7-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyNLZMHVAKHXUKEU-ZWKOTPCHSA-N
MW407.52 g/mol
LogP1.61
Rot. Bonds2

About (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172659140) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172659140
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1cnccc1N1CCCN(C(=O)c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1
InChIInChI=1S/C23H29N5O2/c1-16-12-24-6-5-20(16)26-7-2-8-27(10-9-26)22(29)19-3-4-21-18-11-17(13-25-14-18)15-28(21)23(19)30/h3-6,12,17-18,25H,2,7-11,13-15H2,1H3/t17-,18+/m0/s1
InChIKeyNLZMHVAKHXUKEU-ZWKOTPCHSA-N
XLogP1.61
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699
(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661157
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[3-[(3S)-piperidin-3-yl]phenyl]methanone
CID 97192779
(1R,9S)-5-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172910490
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 70715380
1-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-methylsulfanylethanone
CID 70756431
(1R,9S)-5-(azocane-1-carbonyl)-11-[(5-methyl-1H-pyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172671698
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;dihydrochloride
CID 154896567
(1R,9S)-5-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669005

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172659140) is (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1cnccc1N1CCCN(C(=O)c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)CC1.
What is the InChIKey of (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NLZMHVAKHXUKEU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-16-12-24-6-5-20(16)26-7-2-8-27(10-9-26)22(29)19-3-4-21-18-11-17(13-25-14-18)15-28(21)23(19)30/h3-6,12,17-18,25H,2,7-11,13-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 407.52 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172659140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).